Re: [AMBER] Some questions about

From: David A Case <>
Date: Thu, 13 Sep 2018 07:32:04 -0400

On Thu, Sep 13, 2018, 龚乾坤 wrote:
> I have used MMPBSA.PY to calculate entropy...
> In my simulation, the temperture is 300K, why the calculation
> temperature is 298.15K? And how to compute entropy under 300K?

298.15K corresponds to a "standard" temperature. I think(?) you would
have to modify the code to use a different value. Please note that the
difference in entropy contributions to binding between 300 and 298 is
far smaller than the many other limitations in obtaining this estimate.


AMBER mailing list
Received on Thu Sep 13 2018 - 05:00:02 PDT
Custom Search